4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid

C12H7BrCl2N2O3 — CID 82830406

IUPAC4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2cc(Br)c[nH]2)c(Cl)c1
InChIInChI=1S/C12H7BrCl2N2O3/c13-6-3-9(16-4-6)11(18)17-10-7(14)1-5(12(19)20)2-8(10)15/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyVXMRUJIBZSUWLT-UHFFFAOYSA-N
MW378.01 g/mol
LogP4.03
Rot. Bonds3

About 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid

4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid (PubChem CID 82830406) has the molecular formula C12H7BrCl2N2O3 and a molecular weight of 378.01 g/mol. Its IUPAC name is 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid
PubChem CID82830406
Molecular FormulaC12H7BrCl2N2O3
Molecular Weight378.01 g/mol
Exact Mass375.90
IUPAC Name4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2cc(Br)c[nH]2)c(Cl)c1
InChIInChI=1S/C12H7BrCl2N2O3/c13-6-3-9(16-4-6)11(18)17-10-7(14)1-5(12(19)20)2-8(10)15/h1-4,16H,(H,17,18)(H,19,20)
InChIKeyVXMRUJIBZSUWLT-UHFFFAOYSA-N
XLogP4.03
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.01
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(2,4,5-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410594
4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 107812319
4-bromo-N-(2,5-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410564
4-bromo-N-(2,4-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 36679405
4-bromo-N-(4-bromo-3-chlorophenyl)-1H-pyrrole-2-carboxamide
CID 107613080
3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64526472
4-amino-N-(2,4,6-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43643281
4-bromo-N-(2,6-diethylphenyl)-1H-pyrrole-2-carboxamide
CID 43410595
5-bromo-2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 62072760
4-bromo-N-(4-chloro-3-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 107271771
N-(4-bromo-2,6-dichlorophenyl)-4-fluorobenzamide
CID 60651944
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid?
The IUPAC name of 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid (CID 82830406) is 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid.
What is the SMILES notation for 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid?
The canonical SMILES for 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid is O=C(O)c1cc(Cl)c(NC(=O)c2cc(Br)c[nH]2)c(Cl)c1.
What is the InChIKey of 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid?
The InChIKey is VXMRUJIBZSUWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrCl2N2O3/c13-6-3-9(16-4-6)11(18)17-10-7(14)1-5(12(19)20)2-8(10)15/h1-4,16H,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid?
4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid has a molecular weight of 378.01 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,5-dichlorobenzoic acid is sourced from PubChem (CID 82830406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).